N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide

• ChemBase编号: 516239
• 分子式: C24H34FN3O2
• 平均质量: 415.5440632
• 单一同位素质量: 415.26350556
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c(cc(o1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1oc(cc1C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H34FN3O2/c1-18-14-19(2)30-23(18)24(29)28(13-12-26(3)4)16-20-8-7-11-27(15-20)17-21-9-5-6-10-22(21)25/h5-6,9-10,14,20H,7-8,11-13,15-17H2,1-4H3
• InChIKey: KITZLUXXKRQRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3,5-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8544036
• LogD (pH = 7.4): 1.6642281
• Log P: 3.4592507
• 摩尔折射率: 120.53 cm^3
• 极化性: 45.386963 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.81
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7